lithium 2,3-di(undecyl)naphthalene-1-sulfonate

C32H51LiO3S — CID 139620660

IUPAClithium 2,3-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCC.[Li+]
InChIInChI=1S/C32H52O3S.Li/c1-3-5-7-9-11-13-15-17-19-23-28-27-29-24-21-22-26-31(29)32(36(33,34)35)30(28)25-20-18-16-14-12-10-8-6-4-2;/h21-22,24,26-27H,3-20,23,25H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyRSJUJFFONPFDND-UHFFFAOYSA-M
MW522.77 g/mol
LogP6.89
Rot. Bonds21

About lithium 2,3-di(undecyl)naphthalene-1-sulfonate

lithium 2,3-di(undecyl)naphthalene-1-sulfonate (PubChem CID 139620660) has the molecular formula C32H51LiO3S and a molecular weight of 522.77 g/mol. Its IUPAC name is lithium 2,3-di(undecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namelithium 2,3-di(undecyl)naphthalene-1-sulfonate
PubChem CID139620660
Molecular FormulaC32H51LiO3S
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Namelithium 2,3-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCC.[Li+]
InChIInChI=1S/C32H52O3S.Li/c1-3-5-7-9-11-13-15-17-19-23-28-27-29-24-21-22-26-31(29)32(36(33,34)35)30(28)25-20-18-16-14-12-10-8-6-4-2;/h21-22,24,26-27H,3-20,23,25H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyRSJUJFFONPFDND-UHFFFAOYSA-M
XLogP6.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425

Frequently Asked Questions

What is the IUPAC name of lithium 2,3-di(undecyl)naphthalene-1-sulfonate?
The IUPAC name of lithium 2,3-di(undecyl)naphthalene-1-sulfonate (CID 139620660) is lithium 2,3-di(undecyl)naphthalene-1-sulfonate.
What is the SMILES notation for lithium 2,3-di(undecyl)naphthalene-1-sulfonate?
The canonical SMILES for lithium 2,3-di(undecyl)naphthalene-1-sulfonate is CCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCC.[Li+].
What is the InChIKey of lithium 2,3-di(undecyl)naphthalene-1-sulfonate?
The InChIKey is RSJUJFFONPFDND-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H52O3S.Li/c1-3-5-7-9-11-13-15-17-19-23-28-27-29-24-21-22-26-31(29)32(36(33,34)35)30(28)25-20-18-16-14-12-10-8-6-4-2;/h21-22,24,26-27H,3-20,23,25H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of lithium 2,3-di(undecyl)naphthalene-1-sulfonate?
lithium 2,3-di(undecyl)naphthalene-1-sulfonate has a molecular weight of 522.77 g/mol, XLogP of 6.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,3-di(undecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 139620660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).